Description

N-(Trifluoromethylthio)saccharin (CAS: 1647073-46-8) is a high-purity, fluorinated saccharin derivative with the molecular formula C₈H₄F₃NO₃S₂. This specialized organosulfur compound is widely utilized in advanced synthetic chemistry, pharmaceutical research, and material science due to its unique trifluoromethylthio (-SCF₃) functional group. The compound exhibits exceptional reactivity as an electrophilic trifluoromethylthiolating agent, enabling the introduction of the highly sought-after SCF₃ moiety into target molecules. Supplied as a white to off-white crystalline powder with ≥97% purity (HPLC), it is rigorously tested for consistency in batch-to-batch performance. Store in a cool, dry place (2-8°C) under inert atmosphere for optimal stability. Available in research quantities (100mg to 10g) with optional custom synthesis scales.

Key Applications: Trifluoromethylthiolation reactions, medicinal chemistry (SCF₃-containing drug candidates), agrochemical development, and fluorine-containing material synthesis.

Safety: Handle with appropriate PPE in fume hood. Refer to SDS for detailed hazard information (Skin Irrit. 2, Eye Irrit. 2).

Properties

• CAS Number: 1647073-46-8
• Complexity: 428
• IUPAC Name: 1,1-dioxo-2-(trifluoromethylsulfanyl)-1,2-benzothiazol-3-one
• InChI: InChI=1S/C8H4F3NO3S2/c9-8(10,11)16-12-7(13)5-3-1-2-4-6(5)17(12,14)15/h1-4H
• InChI Key: KNDYXRJLEZMPBC-UHFFFAOYSA-N
• Exact Mass: 282.95846982
• Molecular Formula: C8H4F3NO3S2
• Molecular Weight: 283.3
• SMILES: C1=CC=C2C(=C1)C(=O)N(S2(=O)=O)SC(F)(F)F
• Topological: 88.1
• Monoisotopic Mass: 282.95846982
• Synonyms: N-(trifluoromethylthio)saccharin, 1647073-46-8, 889-022-7, 2-((Trifluoromethyl)thio)benzo[d]isothiazol-3(2H)-one 1,1-dioxide, 2-[(trifluoromethyl)thio]-1,1-dioxide-1,2-Benzisothiazol-3(2H)-one, 2-[(Trifluoromethyl)sulphanyl]-1,2-benzothiazol-3(2H)-one 1,1-dioxide, 1,1-dioxo-2-(trifluoromethylsulfanyl)-1,2-benzothiazol-3-one, N-Trifluoromethylthiosaccharin, MFCD28127153, N-trifluoromethylthio saccharin, SCHEMBL26769637, KNDYXRJLEZMPBC-UHFFFAOYSA-N, AKOS037645525, AS-61197, CS-0091625, D95485, 2-[(Trifluoromethyl)thio]-1,1-dioxide-1,2-benzisothiazol-3(2H)-one, 97%, 2-[(trifluoromethyl)sulfanyl]-2,3-dihydro-1??,2-benzothiazole-1,1,3-trione

N-(Trifluoromethylthio)saccharin serves as a versatile reagent for introducing the lipophilic and metabolically stable trifluoromethylthio group into organic molecules through nucleophilic substitution reactions. In medicinal chemistry, it enables synthesis of SCF₃-modified bioactive compounds with enhanced membrane permeability and improved pharmacokinetic properties. The compound has shown particular utility in late-stage functionalization of pharmaceuticals and agrochemicals. Researchers also employ it as a building block for fluorinated materials with tailored electronic properties.

Safety and Hazards

GHS Hazard Statements

• H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]
• H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]
• H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]
• H335 (100%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]

Precautionary Statements

• P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501

Hazard Classes and Categories

• Acute Tox. 4 (100%)
• Skin Irrit. 2 (100%)
• Eye Irrit. 2 (100%)
• STOT SE 3 (100%)

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Disclaimer: Sold exclusively for laboratory research. Prohibited for commercial use, diagnostics, or human/animal applications. Buyers assume all compliance liability.